[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate

C42H73O10P — CID 162946854

About [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate

[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate (PubChem CID 162946854) has the molecular formula C42H73O10P and a molecular weight of 769.01 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 162946854
• Molecular Formula: C42H73O10P
• Molecular Weight: 769.01 g/mol
• Exact Mass: 768.49
• IUPAC Name: [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,25,27,39-40,43-44H,3-4,6,8-10,12,14-16,19,21,23-24,26,28-38H2,1-2H3,(H,47,48)/t39-,40-/m1/s1
• InChIKey: NOGXUQOEUMYPEE-XRSDMRJBSA-N
• XLogP: 10.33
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.01
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate (CID 162946854) is [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?

The InChIKey is NOGXUQOEUMYPEE-XRSDMRJBSA-N. The full InChI is InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,25,27,39-40,43-44H,3-4,6,8-10,12,14-16,19,21,23-24,26,28-38H2,1-2H3,(H,47,48)/t39-,40-/m1/s1.

What are the key properties of [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate?

[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate has a molecular weight of 769.01 g/mol, XLogP of 10.33, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 162946854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).